Dear amber users,
I'm running sander (amber5) on a system with 77000 atoms ...a friend of mine
helped me to recompile it (increasing the arrays and taken off the ISTAR2)
...however, while it runs for an equilibration the restarting MD is
impossible because of this error message :
-----------------------------------------------------------
COORDINATE RESETTING CANNOT BE ACCOMPLISHED,
DEVIATION IS TOO LARGE
NITER, NIT, LL, I AND J ARE : 0 0 19 48 51
FATAL ERROR
-------------------------------------------------------------
the "NITER, NIT, LL, I AND J" are distributed in the 'Shake' programs ...so
again acting on TNC and NTF to see if I can avoid this problem (suggestion
of the same friend) but the problem is still there ...so please can you help
me about this by any information, I'll appreciate ....thanks.
-Samad
********************************************
Dr. A. ABABOU
Penn State University
405 Chandlee Lab
University Park, PA 16802 USA
Tel: +1 814 - 865 -1273
Fax: +1 814 - 863 - 8403
e-mail : axa42_at_psu.edu
********************************************
Received on Wed Jul 04 2001 - 08:36:16 PDT
